3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C14H13NO4S2 — CID 1201125

IUPAC3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCOc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1
InChIInChI=1S/C14H13NO4S2/c1-19-10-4-2-9(3-5-10)8-11-13(18)15(14(20)21-11)7-6-12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)/b11-8+
InChIKeyRBFAZZXBOAKXHR-DHZHZOJOSA-N
MW323.39 g/mol
LogP2.37
Rot. Bonds5

About 3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 1201125) has the molecular formula C14H13NO4S2 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID1201125
Molecular FormulaC14H13NO4S2
Molecular Weight323.39 g/mol
Exact Mass323.03
IUPAC Name3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCOc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1
InChIInChI=1S/C14H13NO4S2/c1-19-10-4-2-9(3-5-10)8-11-13(18)15(14(20)21-11)7-6-12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)/b11-8+
InChIKeyRBFAZZXBOAKXHR-DHZHZOJOSA-N
XLogP2.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 1201125) is 3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is COc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1.
What is the InChIKey of 3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is RBFAZZXBOAKXHR-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H13NO4S2/c1-19-10-4-2-9(3-5-10)8-11-13(18)15(14(20)21-11)7-6-12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)/b11-8+.
What are the key properties of 3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 323.39 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 1201125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).